Rotating single molecule-based devices: Single-spin switching, negative differential electrical and thermoelectric resistance

Abstract

Single molecule-based devices have been one of the most candidates to realize the miniaturization of traditional electronic devices. Here we investigate the spin-polarized transport properties of an iron-complex molecule sandwiched between two ferromagnetic zigzag-edged graphene nanoribbon electrodes based on the non-equilibrium Green’s function formalism combined with the density functional theory. When the iron-complex molecule rotates, a single-spin switching effect is observed at the Fermi level, and meanwhile a perfect spin filtering effect appears in the molecular device. As the electric bias increases, an obvious negative differential electrical resistance is observed. In addition, we also find a negative differential thermoelectric resistance in the absence of the electric bias under a small molecular rotation, and the sign and magnitude of the thermally driven current can be tuned by the temperature. These theoretical findings imply that the iron-complex molecular devices have potential applications in the next-generation spin electric and thermoelectric devices.